Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -270.300926 |
Energy at 298.15K | |
HF Energy | -270.300926 |
Nuclear repulsion energy | 238.004939 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3135 | 3025 | 25.89 | |||
2 | A1 | 3070 | 2962 | 2.78 | |||
3 | A1 | 3044 | 2938 | 17.73 | |||
4 | A1 | 1739 | 1678 | 55.06 | |||
5 | A1 | 1563 | 1508 | 7.36 | |||
6 | A1 | 1515 | 1462 | 26.65 | |||
7 | A1 | 1471 | 1419 | 9.28 | |||
8 | A1 | 1375 | 1326 | 11.56 | |||
9 | A1 | 1130 | 1091 | 4.48 | |||
10 | A1 | 1019 | 983 | 1.56 | |||
11 | A1 | 776 | 749 | 1.71 | |||
12 | A1 | 420 | 405 | 0.36 | |||
13 | A1 | 201 | 194 | 0.36 | |||
14 | A2 | 3139 | 3028 | 0.00 | |||
15 | A2 | 3060 | 2953 | 0.00 | |||
16 | A2 | 1563 | 1508 | 0.00 | |||
17 | A2 | 1304 | 1258 | 0.00 | |||
18 | A2 | 1052 | 1015 | 0.00 | |||
19 | A2 | 739 | 713 | 0.00 | |||
20 | A2 | 192 | 185 | 0.00 | |||
21 | A2 | 35 | 34 | 0.00 | |||
22 | B1 | 3139 | 3029 | 40.96 | |||
23 | B1 | 3072 | 2964 | 12.61 | |||
24 | B1 | 1563 | 1508 | 15.99 | |||
25 | B1 | 1349 | 1302 | 0.72 | |||
26 | B1 | 1171 | 1130 | 0.56 | |||
27 | B1 | 851 | 821 | 15.20 | |||
28 | B1 | 486 | 469 | 0.90 | |||
29 | B1 | 156 | 150 | 0.16 | |||
30 | B1 | 64 | 61 | 0.15 | |||
31 | B2 | 3135 | 3025 | 13.98 | |||
32 | B2 | 3070 | 2962 | 33.50 | |||
33 | B2 | 3035 | 2929 | 10.99 | |||
34 | B2 | 1563 | 1508 | 10.77 | |||
35 | B2 | 1506 | 1453 | 2.68 | |||
36 | B2 | 1471 | 1420 | 14.59 | |||
37 | B2 | 1380 | 1331 | 23.56 | |||
38 | B2 | 1143 | 1103 | 78.59 | |||
39 | B2 | 1043 | 1007 | 5.61 | |||
40 | B2 | 953 | 920 | 20.15 | |||
41 | B2 | 630 | 608 | 1.42 | |||
42 | B2 | 324 | 312 | 17.43 |
A | B | C |
---|---|---|
0.29047 | 0.06538 | 0.05557 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.290 |
C2 | 0.000 | 0.000 | 0.055 |
C3 | 0.000 | 1.296 | -0.755 |
C4 | 0.000 | -1.296 | -0.755 |
C5 | 0.000 | 2.538 | 0.149 |
C6 | 0.000 | -2.538 | 0.149 |
H7 | 0.880 | 1.288 | -1.415 |
H8 | -0.880 | 1.288 | -1.415 |
H9 | -0.880 | -1.288 | -1.415 |
H10 | 0.880 | -1.288 | -1.415 |
H11 | 0.000 | 3.455 | -0.449 |
H12 | -0.882 | 2.536 | 0.796 |
H13 | 0.882 | 2.536 | 0.796 |
H14 | 0.000 | -3.455 | -0.449 |
H15 | 0.882 | -2.536 | 0.796 |
H16 | -0.882 | -2.536 | 0.796 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2347 | 2.4213 | 2.4213 | 2.7830 | 2.7830 | 3.1222 | 3.1222 | 3.1222 | 3.1222 | 3.8677 | 2.7300 | 2.7300 | 3.8677 | 2.7300 | 2.7300 | C2 | 1.2347 | 1.5283 | 1.5283 | 2.5399 | 2.5399 | 2.1433 | 2.1433 | 2.1433 | 2.1433 | 3.4912 | 2.7851 | 2.7851 | 3.4912 | 2.7851 | 2.7851 | C3 | 2.4213 | 1.5283 | 2.5910 | 1.5368 | 3.9389 | 1.0993 | 1.0993 | 2.8077 | 2.8077 | 2.1806 | 2.1730 | 2.1730 | 4.7599 | 4.2265 | 4.2265 | C4 | 2.4213 | 1.5283 | 2.5910 | 3.9389 | 1.5368 | 2.8077 | 2.8077 | 1.0993 | 1.0993 | 4.7599 | 4.2265 | 4.2265 | 2.1806 | 2.1730 | 2.1730 | C5 | 2.7830 | 2.5399 | 1.5368 | 3.9389 | 5.0764 | 2.1865 | 2.1865 | 4.2259 | 4.2259 | 1.0942 | 1.0937 | 1.0937 | 6.0225 | 5.1907 | 5.1907 | C6 | 2.7830 | 2.5399 | 3.9389 | 1.5368 | 5.0764 | 4.2259 | 4.2259 | 2.1865 | 2.1865 | 6.0225 | 5.1907 | 5.1907 | 1.0942 | 1.0937 | 1.0937 | H7 | 3.1222 | 2.1433 | 1.0993 | 2.8077 | 2.1865 | 4.2259 | 1.7596 | 3.1197 | 2.5761 | 2.5297 | 3.0896 | 2.5381 | 4.9192 | 4.4168 | 4.7551 | H8 | 3.1222 | 2.1433 | 1.0993 | 2.8077 | 2.1865 | 4.2259 | 1.7596 | 2.5761 | 3.1197 | 2.5297 | 2.5381 | 3.0896 | 4.9192 | 4.7551 | 4.4168 | H9 | 3.1222 | 2.1433 | 2.8077 | 1.0993 | 4.2259 | 2.1865 | 3.1197 | 2.5761 | 1.7596 | 4.9192 | 4.4168 | 4.7551 | 2.5297 | 3.0896 | 2.5381 | H10 | 3.1222 | 2.1433 | 2.8077 | 1.0993 | 4.2259 | 2.1865 | 2.5761 | 3.1197 | 1.7596 | 4.9192 | 4.7551 | 4.4168 | 2.5297 | 2.5381 | 3.0896 | H11 | 3.8677 | 3.4912 | 2.1806 | 4.7599 | 1.0942 | 6.0225 | 2.5297 | 2.5297 | 4.9192 | 4.9192 | 1.7808 | 1.7808 | 6.9091 | 6.1817 | 6.1817 | H12 | 2.7300 | 2.7851 | 2.1730 | 4.2265 | 1.0937 | 5.1907 | 3.0896 | 2.5381 | 4.4168 | 4.7551 | 1.7808 | 1.7638 | 6.1817 | 5.3698 | 5.0718 | H13 | 2.7300 | 2.7851 | 2.1730 | 4.2265 | 1.0937 | 5.1907 | 2.5381 | 3.0896 | 4.7551 | 4.4168 | 1.7808 | 1.7638 | 6.1817 | 5.0718 | 5.3698 | H14 | 3.8677 | 3.4912 | 4.7599 | 2.1806 | 6.0225 | 1.0942 | 4.9192 | 4.9192 | 2.5297 | 2.5297 | 6.9091 | 6.1817 | 6.1817 | 1.7808 | 1.7808 | H15 | 2.7300 | 2.7851 | 4.2265 | 2.1730 | 5.1907 | 1.0937 | 4.4168 | 4.7551 | 3.0896 | 2.5381 | 6.1817 | 5.3698 | 5.0718 | 1.7808 | 1.7638 | H16 | 2.7300 | 2.7851 | 4.2265 | 2.1730 | 5.1907 | 1.0937 | 4.7551 | 4.4168 | 2.5381 | 3.0896 | 6.1817 | 5.0718 | 5.3698 | 1.7808 | 1.7638 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 122.041 | O1 | C2 | C4 | 122.041 | |
C2 | C3 | C5 | 111.920 | C2 | C3 | H7 | 108.200 | |
C2 | C3 | H8 | 108.200 | C2 | C4 | C6 | 111.920 | |
C2 | C4 | H9 | 108.200 | C2 | C4 | H10 | 108.200 | |
C3 | C2 | C4 | 115.918 | C3 | C5 | H11 | 110.833 | |
C3 | C5 | H12 | 110.259 | C3 | C5 | H13 | 110.259 | |
C4 | C6 | H14 | 110.833 | C4 | C6 | H15 | 110.259 | |
C4 | C6 | H16 | 110.259 | C5 | C3 | H7 | 110.991 | |
C5 | C3 | H8 | 110.991 | C6 | C4 | H9 | 110.991 | |
C6 | C4 | H10 | 110.991 | H7 | C3 | H8 | 106.318 | |
H9 | C4 | H10 | 106.318 | H11 | C5 | H12 | 108.965 | |
H11 | C5 | H13 | 108.965 | H12 | C5 | H13 | 107.479 | |
H14 | C6 | H15 | 108.965 | H14 | C6 | H16 | 108.965 | |
H15 | C6 | H16 | 107.479 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.444 | |||
2 | C | 0.454 | |||
3 | C | -0.480 | |||
4 | C | -0.480 | |||
5 | C | -0.540 | |||
6 | C | -0.540 | |||
7 | H | 0.212 | |||
8 | H | 0.212 | |||
9 | H | 0.212 | |||
10 | H | 0.212 | |||
11 | H | 0.182 | |||
12 | H | 0.204 | |||
13 | H | 0.204 | |||
14 | H | 0.182 | |||
15 | H | 0.204 | |||
16 | H | 0.204 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.447 | 2.447 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.192 | 0.000 | 0.000 |
y | 0.000 | 8.729 | 0.000 |
z | 0.000 | 0.000 | 7.721 |
<r2> | 215.161 |
---|---|
(<r2>)1/2 | 14.668 |